4-[(E)-(3-cyclopentyloxy-4-methoxyphenyl)methylideneamino]-3-[(2-fluorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one

C24H25FN4O3S — CID 10162169

IUPAC4-[(E)-(3-cyclopentyloxy-4-methoxyphenyl)methylideneamino]-3-[(2-fluorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one
SMILESCOc1ccc(/C=N/n2c(SCc3ccccc3F)nnc(C)c2=O)cc1OC1CCCC1
InChIInChI=1S/C24H25FN4O3S/c1-16-23(30)29(24(28-27-16)33-15-18-7-3-6-10-20(18)25)26-14-17-11-12-21(31-2)22(13-17)32-19-8-4-5-9-19/h3,6-7,10-14,19H,4-5,8-9,15H2,1-2H3/b26-14+
InChIKeyKGLYZLGPXJXNMK-VULFUBBASA-N
MW468.55 g/mol
LogP4.59
Rot. Bonds8

About 4-[(E)-(3-cyclopentyloxy-4-methoxyphenyl)methylideneamino]-3-[(2-fluorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one

4-[(E)-(3-cyclopentyloxy-4-methoxyphenyl)methylideneamino]-3-[(2-fluorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one (PubChem CID 10162169) has the molecular formula C24H25FN4O3S and a molecular weight of 468.55 g/mol. Its IUPAC name is 4-[(E)-(3-cyclopentyloxy-4-methoxyphenyl)methylideneamino]-3-[(2-fluorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-[(E)-(3-cyclopentyloxy-4-methoxyphenyl)methylideneamino]-3-[(2-fluorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one
PubChem CID10162169
Molecular FormulaC24H25FN4O3S
Molecular Weight468.55 g/mol
Exact Mass468.16
IUPAC Name4-[(E)-(3-cyclopentyloxy-4-methoxyphenyl)methylideneamino]-3-[(2-fluorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one
SMILESCOc1ccc(/C=N/n2c(SCc3ccccc3F)nnc(C)c2=O)cc1OC1CCCC1
InChIInChI=1S/C24H25FN4O3S/c1-16-23(30)29(24(28-27-16)33-15-18-7-3-6-10-20(18)25)26-14-17-11-12-21(31-2)22(13-17)32-19-8-4-5-9-19/h3,6-7,10-14,19H,4-5,8-9,15H2,1-2H3/b26-14+
InChIKeyKGLYZLGPXJXNMK-VULFUBBASA-N
XLogP4.59
TPSA78.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(3-cyclopentyloxy-4-methoxyphenyl)methylideneamino]-3-[(2-fluorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one?
The IUPAC name of 4-[(E)-(3-cyclopentyloxy-4-methoxyphenyl)methylideneamino]-3-[(2-fluorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one (CID 10162169) is 4-[(E)-(3-cyclopentyloxy-4-methoxyphenyl)methylideneamino]-3-[(2-fluorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one.
What is the SMILES notation for 4-[(E)-(3-cyclopentyloxy-4-methoxyphenyl)methylideneamino]-3-[(2-fluorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one?
The canonical SMILES for 4-[(E)-(3-cyclopentyloxy-4-methoxyphenyl)methylideneamino]-3-[(2-fluorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one is COc1ccc(/C=N/n2c(SCc3ccccc3F)nnc(C)c2=O)cc1OC1CCCC1.
What is the InChIKey of 4-[(E)-(3-cyclopentyloxy-4-methoxyphenyl)methylideneamino]-3-[(2-fluorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one?
The InChIKey is KGLYZLGPXJXNMK-VULFUBBASA-N. The full InChI is InChI=1S/C24H25FN4O3S/c1-16-23(30)29(24(28-27-16)33-15-18-7-3-6-10-20(18)25)26-14-17-11-12-21(31-2)22(13-17)32-19-8-4-5-9-19/h3,6-7,10-14,19H,4-5,8-9,15H2,1-2H3/b26-14+.
What are the key properties of 4-[(E)-(3-cyclopentyloxy-4-methoxyphenyl)methylideneamino]-3-[(2-fluorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one?
4-[(E)-(3-cyclopentyloxy-4-methoxyphenyl)methylideneamino]-3-[(2-fluorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one has a molecular weight of 468.55 g/mol, XLogP of 4.59, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3-cyclopentyloxy-4-methoxyphenyl)methylideneamino]-3-[(2-fluorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one is sourced from PubChem (CID 10162169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).